材料科学
Generative models for materials have achieved strong performance on periodic bulk crystals, yet their ability to generalize across scale transitions to finite nanostructures remains largely untested. We introduce Crystal-to-Nanoparticle…
Magnetic impurities provide a route toward increasing functionality in electronic materials, often enabling new device concepts and architectures. In the case of topological semimetals, dilute magnetic doping presents a particularly…
A model is presented that is applicable to a wide range of peak-shaped voltammetric signals. It may be used, via curve-fitting, to resolve severely overlapped peaks, irrespective of the degree(s) of reversibility of the electrode processes.…
The paper reports on fundamental properties of the GaN/AlN quantum wells (QWs) with nominal subcritical thicknesses of 0.75-2 monolayers (MLs). They are grown by plasma-activated molecular beam epitaxy, varying either the nominal thickness…
We report on the evolution of tritium-induced sp$^3$-defects in monolayer graphene on a Si/SiO$_2$ substrate, by comparing large-area Raman maps of the same two samples, acquired just after fabrication and twice thereafter, about 9-12…
Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as…
The strategy of breaking antiferromagnetic (AFM) ground state in alpha-Fe2O3 by doping non-magnetic Sc3+ ions at the Fe3+ sites has been used in Fe2-xScxO3 system (x = 0.2-1.0). The material has been stabilized in single-phase (rhombohedral…
Water interactions with oxygen-deficient cerium dioxide (CeO$_2$) surfaces are central to hydrogen production and catalytic redox reactions, but the atomic-scale details of how defects influence adsorption and reactivity remain elusive.…
One-dimensional kagome strip chains share much of the same frustrated structural motif as two-dimensional kagome antiferromagnets, making them valuable for deepening our understanding of kagome lattice magnetism. In this paper, we report…
Aliphatic hydrocarbons, such as normal alkanes, constitute a naturally abundant source of carbon atoms. Of special interest is the formation of cyclic and aromatic products from aliphatic reactants. Combining scanning tunneling microscopy…
$\alpha$-RuCl$_3$ is a candidate Kitaev material that exhibits zigzag antiferromagnetic ordering below 7 K. One contentious issue regarding this material is its bulk structure in the low-temperature phase. Recently, it has become generally…
We present NuMagSANS, a GPU-accelerated software package for calculating nuclear and magnetic small-angle neutron scattering (SANS) cross sections and correlation functions. The program allows users to import position-dependent nuclear…
Kagome materials are at the frontier of condensed matter physics. An ideal kagome lattice features only one geometrically frustrated flat band spanning the entire momentum space and a single Dirac cone at the Brillouin-zone corners.…
On the base of a critical analysis of existing models for nucleation of new phase precipitates in metastable binary alloys, a new kinetic model of homogeneous nucleation and growth of alpha'-phase precipitates in Fe-Cr alloys was developed…
A modification of classical nucleation theory is carried out as applied to solid solutions under irradiation, taking into account the influence of ballistic re-solution on the nucleation kinetics of pure unary (single-component) and…
Crystallographic orientation analysis revealed that DyNi2 grew epitaxially on Ni, whereas NdNi2 does not. To elucidate the microscopic origin of this contrasting behavior, we constructed atomistic models of Ni/Rare-earth (RE)Ni2 interfaces…
Spontaneous polarizations (PSs) of BaTiO3 and SrTiO3 under various conditions are calculated ab initio using different exchange-correlation functionals. The extensive theoretical sets of PS vs. ion positions are found to lie on a single…
We used density functional theories (DFT) to investigate the properties of Au2O and Au2O3-x (x = 00.08) to reveal their remarkable functionalities. Hybrid functional theories accurately estimate the band gap (Eg) of oxides, and the present…
Magnetic-field-driven Lifshitz transitions are typically considered zero-temperature phenomena involving Fermi-surface reconstruction without symmetry breaking. Here, we report an unconventional Lifshitz transition in TaCo2Te2 that emerges…
Mechanical instabilities in thin solids offer a powerful route to engineer nonlinear responses, yet their controlled use in functional crystalline oxides has remained largely unexplored. Notably, by changing the aspect ratio of solids, the…